1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide

C19H39IN6 — CID 111278440

IUPAC1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCCCCN(C)C)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C19H38N6.HI/c1-17-16-18(2)25(23-17)15-11-13-22-19(20-3)21-12-9-7-6-8-10-14-24(4)5;/h16H,6-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyHQQHOBHVXANOPK-UHFFFAOYSA-N
MW478.47 g/mol
LogP3.19
Rot. Bonds12

About 1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide

1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111278440) has the molecular formula C19H39IN6 and a molecular weight of 478.47 g/mol. Its IUPAC name is 1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
PubChem CID111278440
Molecular FormulaC19H39IN6
Molecular Weight478.47 g/mol
Exact Mass478.23
IUPAC Name1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCCCCN(C)C)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C19H38N6.HI/c1-17-16-18(2)25(23-17)15-11-13-22-19(20-3)21-12-9-7-6-8-10-14-24(4)5;/h16H,6-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyHQQHOBHVXANOPK-UHFFFAOYSA-N
XLogP3.19
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[7-(dimethylamino)heptyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280751
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111278060
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111279114
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111279158
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111279411
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111280598
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135944
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111278156
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111280756

Frequently Asked Questions

What is the IUPAC name of 1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide (CID 111278440) is 1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCCCCCN(C)C)NCCCn1nc(C)cc1C.I.
What is the InChIKey of 1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is HQQHOBHVXANOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N6.HI/c1-17-16-18(2)25(23-17)15-11-13-22-19(20-3)21-12-9-7-6-8-10-14-24(4)5;/h16H,6-15H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?
1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 478.47 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111278440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).